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Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
Deep brain stimulation (DBS) is a surgical treatment for Parkinson's Disease. Static models based on quasi-static approximation are common approaches for DBS modeling. While this simplification has been validated for bioelectric sources,…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
We introduce and apply a numerically exact method for investigating the real-time dissipative dynamics of quantum impurities embedded in a macroscopic environment beyond the weak-coupling limit. We focus on the spin-boson Hamiltonian that…
We study the dynamics and the relaxation of bulk plasmons in strongly coupled and quantum critical systems using the holographic framework. We analyze the dispersion relation of the plasmonic modes in detail for an illustrative class of…
The quantum dynamics away from equilibrium is of fundamental interest for interacting many-body systems. In this letter, we study tilted many-body systems using the effective Hamiltonian derived from the microscopic description. We first…
Superconducting qubits coupled to meandering transmission lines or surface acoustic waves may realize giant artificial atoms, whose spatially separated coupling points give rise to long-lived non-Markovian dynamics. Previous studies were…
A single incompressible, inviscid, irrotational fluid medium bounded by a free surface and varying bottom is considered. The Hamiltonian of the system is expressed in terms of the so-called Dirichlet-Neumann operators. The equations for the…
Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…
A model of protein-ligand binding kinetics in which slow solvent dynamics results from hydrophobic drying transitions is investigated. Molecular dynamics simulations show that solvent in the receptor pocket can fluctuate between wet and dry…
Quantum stochastic methods based on effective wave functions form a framework for investigating the generally non-Markovian dynamics of a quantum-mechanical system coupled to a bath. They promise to be computationally superior to the…
The precise characterization of dynamics in open quantum systems often presents significant challenges, leading to the introduction of various approximations to simplify a model. One commonly used strategy involves Markovian approximations,…
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects…
We have developed a simulation model to describe particle adsorption to and desorption from liquid interfaces. Using this model we formulate a closed interfacial equation of state for repulsive elastic spheres. The effect of a long-range…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
The relaxation dynamics and the vibrational spectra of amorphous solids, such as metal alloys, have been intensely investigated as well separated topics in the past. The aim of this review is to summarize recent results in both these areas…
We present embedding procedures for the non-Markovian stochastic Schr\"{o}dinger equations, arising from studies of quantum systems coupled with bath environments. By introducing auxiliary wave functions, it is demonstrated that the…
Nitrogen vacancy centers (NV) in proximity to diamond surfaces are promising nanoscale quantum sensors. However, their coherence properties are negatively affected by magnetic and electric surface noise, whose origin and detailed impact…
Understanding the emergent system-bath correlations in non-Markovian and non-perturbative open systems is a theoretical challenge that has benefited greatly from the application of Matrix Product State (MPS) methods. Here, we propose an…